4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 439200
• 分子式: C18H23N5O5
• 平均质量: 389.40572
• 单一同位素质量: 389.16991886
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O5/c1-27-11-16(24)23-8-6-14(7-9-23)28-13-4-2-12(3-5-13)17(25)19-10-15-20-18(26)22-21-15/h2-5,14H,6-11H2,1H3,(H,19,25)(H2,20,21,22,26)
• InChIKey: YPSUKQCITVJQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.4136
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.88954943
• LogD (pH = 7.4): -0.9260803
• Log P: -0.88905954
• 摩尔折射率: 99.2785 cm^3
• 极化性: 37.7514 Å^3
• 极化表面积: 121.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.52
• 极化表面积: 129.41 Å^2
• 可自由旋转的化学键: 7